MDMovie:一个分子动力学查看工具

Jerry P. Greenberg
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引用次数: 1

摘要

图形程序MDMovie(分子动力学电影),用C语言编写,使用IRIS GL图形库调用,旨在促进经验力场数据的可视化和解释。MDMovie最初是根据物理化学家的需要而创建和改编的,后来成为一种可扩展的分析工具。功能包括化学结构的显示,分子动力学和蒙特卡罗轨迹的动画,以及各种矢量和标量动态特性的可视化表示。除了作为一个研究工具,MDMovie还具有创建演示视频和硬拷贝输出的功能。还有一个库可用于链接到运行在远程机器上的Fortran模拟代码,并通过套接字连接连接到MDMovie。MDMovie仍然是一个正在进行的研究项目,并且正在与各个研究小组合作积极添加新功能。未来的计划包括移植到OpenGL和设计一个基于x11的用户界面。
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MDMovie: A molecular dynamics viewing tool

The graphics program MDMovie (Molecular Dynamics Movie), written in C using IRIS GL graphics library calls, is designed to facilitate the visualization and interpretation of empirical force field data. MDMovie was created and initially adapted in accord with the needs of physical chemists and thereafter became an expandable analysis tool. Capabilities include the display of chemical structure, animation of molecular dynamics and Monte Carlo trajectories, and the visual representation of various vector and scalar dynamical properties. In addition to being a research tool, MDMovie has features for creating presentation videos and hardcopy output. A library is also available for linking to Fortran simulation codes running on a remote machine and connecting to MDMovie via a socket connection. MDMovie continues to be an ongoing research project and new features are actively being added in collaboration with various research groups. Future plans include porting to OpenGL and the design of an X11-based user interface.

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